1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 470096
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c12c(NC(=O)NCc3cc(no3)CC(C)C)cc(cc2CCC(=O)N1)F
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)Nc1cc(F)cc2c1NC(=O)CC2)C
• InChI: InChI=1S/C18H21FN4O3/c1-10(2)5-13-8-14(26-23-13)9-20-18(25)21-15-7-12(19)6-11-3-4-16(24)22-17(11)15/h6-8,10H,3-5,9H2,1-2H3,(H,22,24)(H2,20,21,25)
• InChIKey: DLNGPOQAYGUZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-N'-[(3-isobutylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.949231
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.359672
• LogD (pH = 7.4): 2.3596635
• Log P: 2.3596752
• 摩尔折射率: 97.1388 cm^3
• 极化性: 34.965153 Å^3
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.91
• LOG S: -4.31
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 5